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[ CAS No. 22123-19-9 ] {[proInfo.proName]}

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Chemical Structure| 22123-19-9
Chemical Structure| 22123-19-9
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Product Details of [ 22123-19-9 ]

CAS No. :22123-19-9 MDL No. :MFCD00042479
Formula : C7H6F3NO Boiling Point : -
Linear Structure Formula :- InChI Key :CDRMKCNOGIBXOG-UHFFFAOYSA-N
M.W : 177.12 Pubchem ID :2782992
Synonyms :

Calculated chemistry of [ 22123-19-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.03
TPSA : 32.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.57
Log Po/w (XLOGP3) : 1.02
Log Po/w (WLOGP) : 2.85
Log Po/w (MLOGP) : 1.7
Log Po/w (SILICOS-IT) : 2.95
Consensus Log Po/w : 2.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.31 mg/ml ; 0.013 mol/l
Class : Very soluble
Log S (Ali) : -1.3
Solubility : 8.88 mg/ml ; 0.0502 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.111 mg/ml ; 0.000627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 22123-19-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 22123-19-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 22123-19-9 ]
  • Downstream synthetic route of [ 22123-19-9 ]

[ 22123-19-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 654-49-9 ]
  • [ 22123-19-9 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 38, p. 13882 - 13888
[2] Letters in Drug Design and Discovery, 2015, vol. 12, # 1, p. 38 - 45
  • 2
  • [ 367-57-7 ]
  • [ 22123-19-9 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 38, p. 13882 - 13888
[2] Letters in Drug Design and Discovery, 2015, vol. 12, # 1, p. 38 - 45
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